2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol

• ChemBase ID: 132826
• Molecular Formular: C27H46O2
• Molecular Mass: 402.65294
• Monoisotopic Mass: 402.34978071
• SMILES: CC(C)CCCC(C)C1CCC2C1(CCC1C2C(C=C2C1(CCC(C2)O)C)O)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2C(O)C=C2C1(C)CCC(C2)O)C)C
• InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3
• InChIKey: OYXZMSRRJOYLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9-diol
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9-diol
• Synonyms: 5-Cholestene-3β,7β-diol; 7β-Hydroxycholesterol

Database IDs

• CAS Number: 566-27-8
• MDL Number: MFCD00058406
• PubChem SID: 24895774; 162227103
• PubChem CID: 405

CALCULATED PROPERTIES

• Acid pKa: 18.204233
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.9600315
• LogD (pH = 7.4): 5.9600315
• Log P: 5.9600315
• Molar Refractivity: 122.055 cm^3
• Polarizability: 48.564686 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: -
• Safety Statements: 22-26

Product Information

• Purity: ≥95%